General Information of the Compound
Compound ID
CP0447524
Compound Name
(3S)-3-[(S)-(2-chloro-3,6-difluorophenoxy)-phenylmethyl]pyrrolidine
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Structure
Formula
C17H16ClF2NO
Molecular Weight
323.77
Canonical SMILES
Fc1ccc(F)c(O[C@@H]([C@H]2CCNC2)c2ccccc2)c1Cl
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InChI
InChI=1S/C17H16ClF2NO/c18-15-13(19)6-7-14(20)17(15)22-16(12-8-9-21-10-12)11-4-2-1-3-5-11/h1-7,12,16,21H,8-10H2/t12-,16+/m0/s1
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InChIKey
DPINDTNFGDXWLU-BLLLJJGKSA-N
Physicochemical Property
logP
4.3478
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
21.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 71562834
SID: 163563245
ChEMBL ID
CHEMBL2338050
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 63.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 3.981 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 5.012 nM
   TI
   LI
   LO
   TS